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PUBCHEM-ZINC06519831

 MMsINC code: MMs03778458
Type: Neutral
Formula: C7H16N4O
SMILES:   O=CC(NC)CCCN=C(N)N
InChI:   InChI=1/C7H16N4O/c1-10-6(5-12)3-2-4-11-7(8)9/h5-6,10H,2-4H2,1H3,(H4,8,9,11)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=2.21365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.232 g/mol  logS: -0.11411  SlogP: -1.1731  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0887526  Sterimol/B1: 2.34416  Sterimol/B2: 2.98626  Sterimol/B3: 3.27406
  Sterimol/B4: 5.52472  Sterimol/L: 12.4175 
 
 Surface and Volume Properties
  Accessible surface: 405.119  Positive charged surface: 329.559  Negative charged surface: 75.5601  Volume: 176.375
  Hydrophobic surface: 192.751  Hydrophilic surface: 212.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03778459
PUBCHEM-ZINC06519831